CID 251672

7149-70-4

Structural Information

Molecular Formula
C7H6BrNO2
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])Br
InChI
InChI=1S/C7H6BrNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3
InChIKey
HIMGPQVBNICCGL-UHFFFAOYSA-N
Compound name
1-bromo-2-methyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

532
Patents

214.95819 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.965466 136.3
[M+Na]+ 237.947408 148.3
[M-H]- 213.950914 143.2
[M+NH4]+ 232.992013 158.1
[M+K]+ 253.921348 134.2
[M+H-H2O]+ 197.955450 140.8
[M+HCOO]- 259.956391 160.0
[M+CH3COO]- 273.972041 179.7
[M+Na-2H]- 235.932856 145.5
[M]+ 214.95764142 154.4
[M]- 214.95873858 154.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.